MMsINC Database Search


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MMsINC code: MMs02215715

Type: Neutral
Formula: C₁₄H₁₄ClNO₂

SMILES:

Clc1ccc(NCc2cccc(OC)c2O)cc1

InChI:

InChI=1/C14H14ClNO2/c1-18-13-4-2-3-10(14(13)17)9-16-12-7-5-11(15)6-8-12/h2-8,16-17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8618 kcal/mol

Physical Properties
Molecular Weight: 263.724 g/mol	logS: -3.37196	SlogP: 3.9327	Reactive groups: 0

Topological Properties
Globularity: 0.0659727	Sterimol/B1: 2.38255	Sterimol/B2: 2.91451	Sterimol/B3: 3.67439
Sterimol/B4: 5.48898	Sterimol/L: 16.3776

Surface and Volume Properties
Accessible surface: 498.458	Positive charged surface: 286.058	Negative charged surface: 212.4	Volume: 245.625
Hydrophobic surface: 437.192	Hydrophilic surface: 61.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.